Structure Database (LMSD)

Common Name
Sphinganine-1-phosphocholine
Systematic Name
Sphinganine-1-phosphocholine
Synonyms
  • SM(d18:0/0:0)
LM ID
LMSP01060002
Status
Active
Exact Mass
Calculate m/z
466.353561
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GSEOJHIBPQRSNH-XZOQPEGZSA-N
InChi (Click to copy)
InChI=1S/C23H51N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h22-23,26H,5-21,24H2,1-4H3/t22-,23+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(N)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 492.24
Topological Polar Surface Area 104.84
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.79
Molar Refractivity 129.20

Admin

Created at
-
Updated at
-